First-Principles Study of Structural and Magnetic Properties for Ultrathin Cr Films on W(100) and W(110)

The stability, atomic structural and magnetic properties of ultrathin Cr films on W(100) and W(110) substrates are studied by using ab-initio total energy calculations. It is demonstrated that the overlayer structures of monolayer (ML) Cr on W(100) or W(110) substrates are stable against the interdiffusion. Large top-layer downward relaxations are found for both the systems. The relationship between relaxation and magnetic configuration is also analysed. The magnetic ground state is found to be p(1×1) ferromagnetic and c(2×2) antiferromagnetic with enhanced magnetic moments of 2.47μB and 2.55vB for 1ML Cr on W(100) and W(110) substrates, respectively.